5-ethyl-1'-(4-phenyl-1,3-thiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase编号: 427858
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: c1(nc(cs1)c1ccccc1)N1CCC2(c3c([nH]cn3)CCN2CC)CC1
• Canonical SMILES: CCN1CCc2c(C31CCN(CC3)c1scc(n1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C21H25N5S/c1-2-26-11-8-17-19(23-15-22-17)21(26)9-12-25(13-10-21)20-24-18(14-27-20)16-6-4-3-5-7-16/h3-7,14-15H,2,8-13H2,1H3,(H,22,23)
• InChIKey: KSCDZLISHROLJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-1'-(4-phenyl-1,3-thiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC传统名: 5-ethyl-1'-(4-phenyl-1,3-thiazol-2-yl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• 别名: 5-ethyl-1'-(4-phenyl-1,3-thiazol-2-yl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

理论计算性质

JChem

• Acid pKa: 12.955415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7867436
• LogD (pH = 7.4): 3.1688294
• Log P: 3.4878325
• 摩尔折射率: 110.5147 cm^3
• 极化性: 43.159405 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.31
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 3